2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid

C18H21NO3S — CID 163988488

IUPAC2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccsc2)C(=O)O)cc1
InChIInChI=1S/C18H21NO3S/c1-18(2,3)14-6-4-13(5-7-14)16(20)19-15(17(21)22)10-12-8-9-23-11-12/h4-9,11,15H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyTYMFAFGCERDXMT-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.47
Rot. Bonds5

About 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid

2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid (PubChem CID 163988488) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
PubChem CID163988488
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(Cc2ccsc2)C(=O)O)cc1
InChIInChI=1S/C18H21NO3S/c1-18(2,3)14-6-4-13(5-7-14)16(20)19-15(17(21)22)10-12-8-9-23-11-12/h4-9,11,15H,10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyTYMFAFGCERDXMT-UHFFFAOYSA-N
XLogP3.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(5R)-5-benzamido-4-oxo-6-thiophen-3-ylhexanoic acid
CID 70554504
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
4-(ethylamino)-N-(1-thiophen-3-ylpropan-2-yl)benzamide
CID 62177548
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
CID 123994531
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
3-sulfanyl-2-(thiophene-3-carbonylamino)propanoic acid
CID 16777992
4-methyl-2-(thiophene-3-carbonylamino)pentanoic acid
CID 16775253
(2S)-2-(thiophene-3-carbonylamino)pentanoic acid
CID 107564268

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid (CID 163988488) is 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid is CC(C)(C)c1ccc(C(=O)NC(Cc2ccsc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid?
The InChIKey is TYMFAFGCERDXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-18(2,3)14-6-4-13(5-7-14)16(20)19-15(17(21)22)10-12-8-9-23-11-12/h4-9,11,15H,10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid?
2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid has a molecular weight of 331.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 163988488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).